(INVITED) JOYSpectra

Abstract

JOYSpectra is a free-of-charge web platform to perform online calculations of spectroscopic properties of lanthanide-based compounds and materials. It has several features and functionalities to provide a detailed analysis of the intensity parameters. For instance, their dependence on the chemical environment of the lanthanide ion (Ln3+) such as structure and nature of ligating atoms, can be performed automatically and consider covalency and thermal effects. The program can also calculate the intramolecular energy transfer rates from excited donor states up to 310 transitions involving 12 Ln3+ ions. The web platform was designed to be user-friendly for experimentalists and theoreticians interested in calculations and analyses of the photophysical behavior of lanthanides. Its use requires only the structure of the compound and the choices of a few calculation options. To show its easiness and usefulness, a detailed step-by-step calculation and analysis are performed for the [Ln(tta)3(H2O)2] (Ln: Eu and Tb) complexes to explain and quantify their distinct luminescence properties.